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At least 739 records · Page 41

On-line Generation and Error Handling for Surrogate Models within Multifidelity Uncertainty Quantification

Uncertainty quantification is recognized as a fundamental task to obtain predictive numerical simulations. However, many realistic engineering applications require complex and computationally expensive high-fidelity numerical simulations for the accurate characterization of the system responses. Moreover, complex physical models and extreme operative conditions can easily lead to hundreds of uncertain parameters that need to be propagated through high-fidelity codes. Under these circumstances, a single fidelity approach, i.e. a workflow that only uses high-fidelity simulations to perform the uncertainty quantification task, is unfeasible due to the prohibitive overall computational cost. In recent years, multifidelity strategies have been introduced to overcome this issue. The core idea of this family of methods is to combine simulations with varying levels of fidelity/accuracy in order to obtain the multifidelity estimators or surrogates with the same accuracy of their single fidelity counterparts at a much lower computational cost. This goal is usually accomplished by defining a prioria sequence of discretization levels or physical modeling assumptions that can be used to decrease the complexity of a numerical realization and thus its computational cost. However ,less attention has been dedicated to low-fidelity models that can be built directly from the small number of high-fidelity simulations available. In this work we focus our attention on Reduced-Order Models that can be considered a particular class of data-driven approaches. Our main goal is to explore the combination of multifidelity uncertainty quantification and reduced-order models to obtain an efficient framework for propagating uncertainties through expensive numerical codes.

97 MATHEMATICS AND COMPUTING↗

Integrated simulations for fusion research in the 2030's time frame (white paper outline)

This white paper presents the rationale for developing a community-wide capability for whole-device modeling, and advocates for an effort with the expectation of persistence: a long-term programmatic commitment, and support for community efforts. Statement of 2030 goal (two suggestions): (a) Robust integrated simulation tools to aid real-time experimental discharges and reactor designs by employing a hierarchy in fidelity of physics models. (b) To produce by the early 2030s a capability for validated, predictive simulation via integration of a suite of physics models from moderate through high fidelity, to understand and plan full plasma discharges, aid in data interpretation, carry out discovery science, and optimize future machine designs. We can achieve this goal via a focused effort to extend current scientific capabilities and rigorously integrate simulations of disparate physics into a comprehensive set of workflows.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Resimulation-based self-supervised learning for pretraining physics foundation models

Self-supervised learning (SSL) is at the core of training modern large machine learning models, providing a scheme for learning powerful representations that can be used in a variety of downstream tasks. However, SSL strategies must be adapted to the type of training data and downstream tasks required. We propose resimulation-based self-supervised representation learning (RS3L), a novel simulation-based SSL strategy that employs a method of resimulation to drive data augmentation for contrastive learning in the physical sciences, particularly, in fields that rely on stochastic simulators. By intervening in the middle of the simulation process and rerunning simulation components downstream of the intervention, we generate multiple realizations of an event, thus producing a set of augmentations covering all physics-driven variations available in the simulator. Using experiments from high-energy physics, we explore how this strategy may enable the development of a foundation model; we show how RS3L pretraining enables powerful performance in downstream tasks such as discrimination of a variety of objects and uncertainty mitigation. In addition to our results, we make the RS3L dataset publicly available for further studies on how to improve SSL strategies.

97 MATHEMATICS AND COMPUTING↗

Data trustworthiness signatures for nuclear reactor dynamics simulation

With the increased reliance on digitization in industrial control systems, the need for effective monitoring techniques has risen dramatically. Specifically, there is now a growing concern about the so-called false data injection (FDI) attacks. These attacks aim to alter the raw sensors’ data to cause malicious outcomes. Any serious FDI algorithm is based on an intimate knowledge of the system and its associated physics models, which renders conventional outlier/anomaly detection techniques almost obsolete in the face of such attacks. Thus, a critical need has emerged to develop a new class of defense methods that are capable of detecting FDI attacks under the assumption that the attacker has a strong familiarity with the system and its physics modeling. This class of defense methods are denoted by model-based defenses which are premised on the assumption that the attacker, while having a good understanding of the system, does not have full privileged access to all proprietary data and historical records of operation. However, (s)he is assumed to be capable of learning system behavior using self-learning techniques during an initial lie-in-wait period. To defend against this scenario, we propose a new model-based randomized window algorithm that searches time-series data for signatures that can serve as classifiers between normal and FDI scenarios. The classifiers are based on the correlations between the dominant degrees of freedom (DOFs) and the less-dominant DOFs (expected to be very sensitive to the system details that are unknown to the attacker). For demonstration, RELAP5 models are employed to calculate representative nuclear reactor behavior during a number of transient scenarios. Finally, falsified data are injected into the RELAP5-simulated behavior, and the proposed signature-identification algorithm is employed to detect the injected data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Coupling multi-fidelity xRAGE with machine learning for graded inner shell design optimization in double shell capsules

Bayesian optimization has shown promise for the design optimization of inertial confinement fusion targets. Specifically, in Vazirani et al. [Phys. Plasmas 28 , 122709 (2021)], optimal designs for double shell capsules with graded inner shells were identified using one-dimensional xRAGE simulation yield calculations. While the machine learning models were able to accurately learn and predict one-dimensional simulation target performance, using simulations with higher fidelity would improve design optimization and better match with the expected experimental performance. However, higher fidelity physics modeling, i.e., two-dimensional xRAGE simulations, requires significantly larger computational time/cost, usually at least an order of magnitude, in comparison with one-dimensional simulations. This study presents a multi-fidelity Bayesian optimization, in which the machine learning model leverages low-fidelity (one-dimensional xRAGE) and high-fidelity (two-dimensional xRAGE) simulations to more accurately predict “pre-shot” target performance with respect to the expected experimental performance. By building a multi-fidelity Bayesian optimization framework coupled with xRAGE, the low-fidelity and high-fidelity simulations are able to inform one another, such that we have: (1) improved physics modeling in comparison with using low-fidelity simulations alone, (2) reduced computational time/cost in comparison with using high-fidelity simulations alone, and (3) more confidence in the expected performance of optimized targets during real-world experiments. In the future, we plan to use this robust multi-fidelity Bayesian optimization methodology to expedite the design of graded inner shells further and eventually full capsules as a part of the current double shell campaign at the National Ignition Facility.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Estimation of anisotropy parameters in organic-rich shale: Rock physics forward modeling approach

Anisotropy analysis becomes an important step in processing and interpretation of seismic data. One of the most important things in anisotropy analysis is anisotropy parameter estimation which can be estimated using well data, core data or seismic data. In seismic data, anisotropy parameter calculation is generally based on velocity moveout analysis. However, the accuracy depends on data quality, available offset, and velocity moveout picking. Anisotropy estimation using seismic data is needed to obtain wide coverage of particular layer anisotropy. In anisotropic reservoir, analysis of anisotropy parameters also helps us to better understand the reservoir characteristics. Anisotropy parameters, especially ε, are related to rock property and lithology determination. Current research aims to estimate anisotropy parameter from seismic data and integrate well data with case study in potential shale gas reservoir. Due to complexity in organic-rich shale reservoir, extensive study from different disciplines is needed to understand the reservoir. Shale itself has intrinsic anisotropy caused by lamination of their formed minerals. In order to link rock physic with seismic response, it is necessary to build forward modeling in organic-rich shale. This paper focuses on studying relationship between reservoir properties such as clay content, porosity and total organic content with anisotropy. Organic content which defines prospectivity of shale gas can be considered as solid background or solid inclusion or both. From the forward modeling result, it is shown that organic matter presence increases anisotropy in shale. The relationships between total organic content and other seismic properties such as acoustic impedance and Vp/Vs are also presented.

58 GEOSCIENCES↗

Mid-Fidelity Computational Fluid Dynamics Analysis of the Elytron 4S UAV Concept

The Elytron 4S Unmanned Aerial Vehicle (UAV) Concept was developed to combine the advantages of fixed- and rotary-wing technology. The 4S Concept is a box-wing configuration with rotors mounted on a centrally located tiltwing. The UAV is intended to be capable of both conventional takeoff and landing (CTOL) and vertical takeoff and landing (VTOL), and is envisioned to excel in UAV performance because of the combined efficiency of fixed-wing aircraft and the hover and VTOL capabilities of regular drones or quadcopters. A mid-fidelity Unsteady Reynolds-Averaged Navier-Stokes (URANS) approach using Rotorcraft CFD (RotCFD) is performed to analyze and characterize the performance of the aircraft. The flow field is coupled with a rotor model based on blade-element momentum theory to model the 4S UAV rotors. Turbulence is modeled using a realizable k- turbulence model with special wall function. The code is used to generate aerodynamic forces and moments on the body at cruise conditions, and during VTOL. The results and their uncertainties are characterized, and an angle- of-attack and sideslip sweep are computed, both with and without rotors on. Simulations are compared with the wind tunnel tests in the 7- by 10-Foot U.S. Army Wind Tunnel at NASA Ames Research Center, performed in 2017. Results show promising comparison with experimental data, despite a late change in rotor size and rudder size of the physical model that cause the expected deviations from the simulation. A slight change in the net thrust value, when rotors are modeled, is observed because of the rotor diameter increase on the physical model. A noticeable difference in the directional stability was observed because of the increased rudder surface and added strakes. These changes were implemented to improve on the design as simulated, which is observed in the results. The simulation results paved the way to the first successful flight of the UAV Concept.

Koning, Witold J. K.↗

Statistical iterative reconstruction to improve image quality for digital breast tomosynthesis

Purpose: Digital breast tomosynthesis (DBT) is a novel modality with the potential to improve early detection of breast cancer by providing three-dimensional (3D) imaging with a low radiation dose. 3D image reconstruction presents some challenges: cone-beam and flat-panel geometry, and highly incomplete sampling. A promising means to overcome these challenges is statistical iterative reconstruction (IR), since it provides the flexibility of accurate physics modeling and a general description of system geometry. The authors’ goal was to develop techniques for applying statistical IR to tomosynthesis imaging data. Methods: These techniques include the following: a physics model with a local voxel-pair based prior with flexible parameters to fine-tune image quality; a precomputed parameter λ in the prior, to remove data dependence and to achieve a uniform resolution property; an effective ray-driven technique to compute the forward and backprojection; and an oversampled, ray-driven method to perform high resolution reconstruction with a practical region-of-interest technique. To assess the performance of these techniques, the authors acquired phantom data on the stationary DBT prototype system. To solve the estimation problem, the authors proposed an optimization-transfer based algorithm framework that potentially allows fewer iterations to achieve an acceptably converged reconstruction. Results: IR improved the detectability of low-contrast and small microcalcifications, reduced cross-plane artifacts, improved spatial resolution, and lowered noise in reconstructed images. Conclusions: Although the computational load remains a significant challenge for practical development, the superior image quality provided by statistical IR, combined with advancing computational techniques, may bring benefits to screening, diagnostics, and intraoperative imaging in clinical applications.

60 APPLIED LIFE SCIENCES↗

Bayesian Learning of Adatom Interactions from Atomically Resolved Imaging Data

Atomic structures and adatom geometries of surfaces encode information about the thermodynamics and kinetics of the processes that lead to their formation, and which can be captured by a generative physical model. In this work, we develop a workflow based on a machine-learning-based analysis of scanning tunneling microscopy images to reconstruct the atomic and adatom positions, and a Bayesian optimization procedure to minimize statistical distance between the chosen physical models and experimental observations. We optimize the parameters of a 2- and 3-parameter Ising model describing surface ordering and use the derived generative model to make predictions across the parameter space. For concentration dependence, we compare the predicted morphologies at different adatom concentrations with the dissimilar regions on the sample surfaces that serendipitously had different adatom concentrations. The proposed workflow can be used to reconstruct the thermodynamic models and associated uncertainties from the experimental observations of materials microstructures. The code used in the manuscript is available at https://github.com/saimani5/Adatom_interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Bayesian calibration of thermodynamic models for the uptake of CO{sub 2} in supported amine sorbents using ab initio priors

A statistical methodology was applied to the simultaneous calibration and validation of thermodynamic models for the uptake of CO{sub 2} in mesoporous silica-supported amines. The methodology is Bayesian, and follows the procedure introduced by Kennedy and O'Hagan. One key aspect of the application presented is the use of quantum chemical calculations to define prior probability distributions for physical model parameters. Inclusion of this prior information proved to be crucial to the identifiability of model parameters against experimental thermogravimetric data. Through the statistical analysis, a quantitative assessment of the accuracy of various quantum chemical methods is produced. Another important aspect of the current approach is the conditioning of the model form discrepancy – a critical component of the Kennedy and O'Hagan methodology – to the experimental data in such a manner that it becomes an implicit function of the model parameters and thereby connected with the posterior distribution. It is shown that the inclusion of prior information in the analysis leads to a shifting of uncertainty from the posterior distribution for model parameters to this conditioned model form discrepancy. Prospects for more accurate model predictions and propagation of uncertainty in upscaling and extrapolation through a “model-plus-discrepancy” approach are discussed. The synthesis methods and thermogravimetric characterization of hybrid grafted/impregnated mesoporous silica-supported amine sorbents are presented, along with the details of the quantum chemical study, which shows that a carbamic acid–base acceptor complex is the most stable form of adsorbed CO{sub 2} in both alkanol- and ethyleneamines.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A rock physics and seismic reservoir characterization study of the Rock Springs Uplift, a carbon dioxide sequestration site in Southwestern Wyoming

We present a reservoir geophysics study, including rock physics modeling and seismic inversion, of a carbon dioxide sequestration site in Southwestern Wyoming, namely the Rock Springs Uplift, and build a petrophysical model for the potential injection reservoirs for carbon dioxide sequestration. Our objectives include the facies classification and the estimation of the spatial model of porosity and permeability for two sequestration targets of interest, the Madison Limestone and the Weber Sandstone. The available dataset includes a complete set of well logs at the location of the borehole available in the area, a set of 110 core samples, and a seismic survey acquired in the area around the well. The proposed study includes a formation evaluation analysis and facies classification at the well location, the calibration of a rock physics model to link petrophysical properties and elastic attributes using well log data and core samples, the elastic inversion of the pre-stack seismic data, and the estimation of the reservoir model of facies, porosity and permeability conditioned by seismic inverted elastic attributes and well log data. In particular, the rock physics relations are facies-dependent and include granular media equations for clean and shaley sandstone, and inclusion models for the dolomitized limestone. The permeability model has been computed by applying a facies-dependent porosity-permeability relation calibrated using core sample measurements. Finally, the study shows that both formations show good storage capabilities. The Madison Limestone includes a homogeneous layer of high-porosity high-permeability dolomite; the Weber Sandstone is characterized by a lower average porosity but the layer is thicker than the Madison Limestone.

58 GEOSCIENCES↗

Physics Based Model for Cryogenic Chilldown and Loading. Part III: Correlations

In this report we discuss the details of the correlations used to recognize flow patterns and predict frictional losses, heat and mass transfer in the cryogenic two phase flow. The emphasis are put on the formulation of the correlation problem in terms of concise parametric and functional spaces allowing for efficient online search of the model parameters and accurate prediction of the phenomena observed during cryogenic loading. A special attention is paid to the discussion of the correlation dependence on the gravity. In this context the physics of stability, friction, and boiling in the two-phase flow that underlies the required correlations is discussed.

two-phase flow↗

RELAP-7 Beta Release: Summary of Capabilities

RELAP-7 is a nuclear systems safety analysis code being developed at the Idaho National Laboratory (INL). Building upon the decades of software development at the INL, we began the development of RELAP-7 in 2011 to support the Risk Informed Safety Margins Characterization (RISMC) Pathway. As part of this development, the first lines of RELAP-7 code were committed to the software revision control repository on November 7th, 2011. The overall design goal of RELAP-7 is to take advantage of the previous thirty years of advancements in computer architecture, software design, numerical methods, and physical models in order to provide capabilities needed for the RISMC methodology and to support nuclear power safety analysis. RELAP-7 is built using the INL’s modern scientific software development framework, MOOSE (Multi-physics Object Oriented Simulation Environment). MOOSE provides improved numerical calculations (including higher-order integration in both space and time, yielding converged second-order accuracy). The RELAP-7 code structure is based on multiple physical component models such as pipes, junctions, pumps, etc. Each component can have options for different fluid models such as single- and two-phase flow. This component-based and physics-based software architecture allows RELAP-7 to adopt different physical models for different applications. A relatively new two-phase hydrodynamic model, termed the ''7-Equation model'' for two phasic pressures, velocities, energies, and volumetric fraction, is incorporated into RELAP-7 for liquid-gas (water-steam) flows. This new model allows second-order integration because it is well-posed, which will reduce the numerical error associated with traditional systems analysis codes. In this paper, we provide a RELAP-7 capability list describing analysis features, range of applicability, and reactor components that will be available for the December 15th, 2014 beta release of the software.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Dynamic tunneling force microscopy for characterizing electronic trap states in non-conductive surfaces

Dynamic tunneling force microscopy (DTFM) is a scanning probe technique for real space mapping and characterization of individual electronic trap states in non-conductive films with atomic scale spatial resolution. The method is based upon the quantum mechanical tunneling of a single electron back and forth between a metallic atomic force microscopy tip and individual trap states in completely non-conducting surface. This single electron shuttling is measured by detecting the electrostatic force induced on the probe tip at the shuttling frequency. In this paper, the physical basis for the DTFM method is unfolded through a physical model and a derivation of the dynamic tunneling signal as a function of several experimental parameters is shown. Experimental data are compared with the theoretical simulations, showing quantitative consistency and verifying the physical model used. The experimental system is described and representative imaging results are shown.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Exascale-Enabled Models and Algorithms for Microelectronics Applications (MicroEleX) v1

The MicroEleX code package contains a variety of models and algorithms for physical modeling of microelectronic circuitry, including electrostatics, electrodynamics, superconducting physics, micromagnetics, multi-ferroic systems, and quantum transport. MicroEleX leverages the AMReX software framework to provide scalability on GPU-based supercomputing architectures. The code is open source and designed to be algorithmically flexible so developers can incorporate enhanced or customized physics.

Nonaka, Andy↗

Analysis of non-equilibrium phenomena in inductively coupled plasma generators

This article addresses the modeling of non-equilibrium phenomena in inductively coupled plasma discharges. In the proposed computational model, the electromagnetic induction equation is solved together with the set of Navier-Stokes equations in order to compute the electromagnetic and flow fields, accounting for their mutual interaction. Semi-classical statistical thermodynamics is used to determine the plasma thermodynamic properties, while transport properties are obtained from kinetic principles, with the method of Chapman and Enskog. Particle ambipolar diffusive fluxes are found by solving the Stefan-Maxwell equations with a simple iterative method. Two physico-mathematical formulations are used to model the chemical reaction processes: (1) A Local Thermodynamics Equilibrium (LTE) formulation and (2) a thermo-chemical non-equilibrium (TCNEQ) formulation. In the TCNEQ model, thermal non-equilibrium between the translational energy mode of the gas and the vibrational energy mode of individual molecules is accounted for. The electronic states of the chemical species are assumed in equilibrium with the vibrational temperature, whereas the rotational energy mode is assumed to be equilibrated with translation. Three different physical models are used to account for the coupling of chemistry and energy transfer processes. Numerical simulations obtained with the LTE and TCNEQ formulations are used to characterize the extent of non-equilibrium of the flow inside the Plasmatron facility at the von Karman Institute. Each model was tested using different kinetic mechanisms to assess the sensitivity of the results to variations in the reaction parameters. A comparison of temperatures and composition profiles at the outlet of the torch demonstrates that the flow is in non-equilibrium for operating conditions characterized by pressures below 30 000 Pa, frequency 0.37 MHz, input power 80 kW, and mass flow 8 g/s.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Physics at the MeV-Scale in Liquid Argon Time Projection Chambers

The liquid argon time projection chamber (LArTPC) is the detection technology chosen for several Fermilab-based neutrino experiments. This technology will be used in studies of neutrino cross-sections and oscillations, neutrinos from supernovae as well as a variety of studies of beyond the Standard Model physics. This thesis explores the use of these detectors to study MeV-scale activity. MeV-scale electrons arising from Compton scatters of deexcitation photons and photons from inelastic neutron scattering in neutrino-nucleus interactions are reconstructed using novel methods presented here. This work represents the first demonstration of MeV-scale physics capabilities in a LArTPC neutrino experiment as well as the first observation of neutrino-produced photons from nuclear de-excitation and inelastic neutron scattering. A search for millicharged particles, postulated by theories of beyond the standard model physics, is also performed using data from a LArTPC and the low-ener gy reconstruction techniques developed. The results set world-leading bounds on the parameter space of millicharged particles. The work in this thesis demonstrates that studies of MeV-scale activity and new physics are possible with LArTPC technology and provides the foundation for future LArTPC studies of low energy neutrinos and new physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗